2-amino-3-(4-nitroindol-1-yl)propanoic acid

C11H11N3O4 — CID 65442436

IUPAC2-amino-3-(4-nitroindol-1-yl)propanoic acid
SMILESNC(Cn1ccc2c([N+](=O)[O-])cccc21)C(=O)O
InChIInChI=1S/C11H11N3O4/c12-8(11(15)16)6-13-5-4-7-9(13)2-1-3-10(7)14(17)18/h1-5,8H,6,12H2,(H,15,16)
InChIKeyDMUIMYUHBUCPIP-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.96
Rot. Bonds4

About 2-amino-3-(4-nitroindol-1-yl)propanoic acid

2-amino-3-(4-nitroindol-1-yl)propanoic acid (PubChem CID 65442436) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-amino-3-(4-nitroindol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-nitroindol-1-yl)propanoic acid
PubChem CID65442436
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name2-amino-3-(4-nitroindol-1-yl)propanoic acid
SMILESNC(Cn1ccc2c([N+](=O)[O-])cccc21)C(=O)O
InChIInChI=1S/C11H11N3O4/c12-8(11(15)16)6-13-5-4-7-9(13)2-1-3-10(7)14(17)18/h1-5,8H,6,12H2,(H,15,16)
InChIKeyDMUIMYUHBUCPIP-UHFFFAOYSA-N
XLogP0.96
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(4-nitroindol-1-yl)butan-2-one
CID 79396035
1-(4-methylpentyl)-4-nitroindole
CID 116623453
4-nitro-1-[(E)-3-phenylprop-2-enyl]indole
CID 115635429
N-[3-(4-nitroindol-1-yl)propyl]acetamide
CID 75446448
1-[(2,6-dimethylphenyl)methyl]-4-nitroindole
CID 115651038
4-nitro-1-(2-phenylsulfanylethyl)indole
CID 116623422
4-nitro-1-(phenylmethoxymethyl)indole
CID 102940734
4-nitro-1-(2-phenoxyethyl)indole
CID 115635424
N-(2-methylbutan-2-yl)-2-(4-nitroindol-1-yl)acetamide
CID 115635433
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
1-[(3-chlorophenyl)methyl]-4-nitroindole
CID 115635423
2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
CID 75993446

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-nitroindol-1-yl)propanoic acid?
The IUPAC name of 2-amino-3-(4-nitroindol-1-yl)propanoic acid (CID 65442436) is 2-amino-3-(4-nitroindol-1-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-nitroindol-1-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-nitroindol-1-yl)propanoic acid is NC(Cn1ccc2c([N+](=O)[O-])cccc21)C(=O)O.
What is the InChIKey of 2-amino-3-(4-nitroindol-1-yl)propanoic acid?
The InChIKey is DMUIMYUHBUCPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c12-8(11(15)16)6-13-5-4-7-9(13)2-1-3-10(7)14(17)18/h1-5,8H,6,12H2,(H,15,16).
What are the key properties of 2-amino-3-(4-nitroindol-1-yl)propanoic acid?
2-amino-3-(4-nitroindol-1-yl)propanoic acid has a molecular weight of 249.23 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-nitroindol-1-yl)propanoic acid is sourced from PubChem (CID 65442436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).